2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone

C21H20F3N5O — CID 133346991

IUPAC2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CNc2nc(-c3ccncc3)nc3ccccc23)CC1)C(F)(F)F
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)20(30)29-11-7-14(8-12-29)13-26-19-16-3-1-2-4-17(16)27-18(28-19)15-5-9-25-10-6-15/h1-6,9-10,14H,7-8,11-13H2,(H,26,27,28)
InChIKeyIISCWFNIOIMBFM-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.90
Rot. Bonds4

About 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 133346991) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID133346991
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CNc2nc(-c3ccncc3)nc3ccccc23)CC1)C(F)(F)F
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)20(30)29-11-7-14(8-12-29)13-26-19-16-3-1-2-4-17(16)27-18(28-19)15-5-9-25-10-6-15/h1-6,9-10,14H,7-8,11-13H2,(H,26,27,28)
InChIKeyIISCWFNIOIMBFM-UHFFFAOYSA-N
XLogP3.90
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-pyridin-4-yl-4-[[(2-pyridin-3-ylquinazolin-4-yl)amino]methyl]piperidine-1-carboxamide
CID 155902513
tert-butyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]piperidine-1-carboxylate
CID 58919641
N-(2,2-difluoroethyl)-2-pyridin-4-ylquinazolin-4-amine
CID 166217645
1-[[2-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326352
N-(2,2-diphenylethyl)-2-pyridin-4-ylquinazolin-4-amine
CID 121377208
(2S)-3-[(2-pyridin-4-ylquinazolin-4-yl)amino]propane-1,2-diol
CID 11150616
4-(cyclopentylmethylamino)quinazoline-2-carboxylic acid
CID 63869094
N-[3-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 24685608
N-(2-morpholin-4-ylpropyl)-2-pyridin-4-ylquinazolin-4-amine
CID 166205965
2-[4-[[(2-thiophen-2-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanol
CID 133281392
4-[(3R)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-2-pyridin-4-ylquinazoline
CID 99791628
N-[1-(2-pyridin-4-ylquinazolin-4-yl)piperidin-4-yl]acetamide
CID 49431018

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone (CID 133346991) is 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone is O=C(N1CCC(CNc2nc(-c3ccncc3)nc3ccccc23)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is IISCWFNIOIMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)20(30)29-11-7-14(8-12-29)13-26-19-16-3-1-2-4-17(16)27-18(28-19)15-5-9-25-10-6-15/h1-6,9-10,14H,7-8,11-13H2,(H,26,27,28).
What are the key properties of 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 415.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[[(2-pyridin-4-ylquinazolin-4-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 133346991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).